3,7-difluoro-5-(3-morpholin-4-yl-propyl)-10,11-dihydro-5H-dibenzo[b,f]azepine hydrochloride

ID: ALA538582

Chembl Id: CHEMBL538582

PubChem CID: 45265896

Max Phase: Preclinical

Molecular Formula: C21H25ClF2N2O

Molecular Weight: 358.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Fc1ccc2c(c1)N(CCCN1CCOCC1)c1cc(F)ccc1CC2

Standard InChI:  InChI=1S/C21H24F2N2O.ClH/c22-18-6-4-16-2-3-17-5-7-19(23)15-21(17)25(20(16)14-18)9-1-8-24-10-12-26-13-11-24;/h4-7,14-15H,1-3,8-13H2;1H

Standard InChI Key:  SLRCZCNEQBLBKH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 358.43

Molecular Weight (Monoisotopic): 358.1857

AlogP: 3.92

#Rotatable Bonds: 4

Polar Surface Area: 15.71

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.78

CX LogP: 4.35

CX LogD: 4.25

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.82

Np Likeness Score: -1.23

References

1. Li W, You Q..  (2007)  Synthesis and local anesthetic activity of fluoro-substituted imipramine and its analogues.,  17  (13): [PMID:17451952] [10.1016/j.bmcl.2007.04.025]

Source

Source(1):

• Scientific Literature